2-(1-benzothiophen-2-yl)acetonitrile

C10H7NS — CID 12631923

IUPAC2-(1-benzothiophen-2-yl)acetonitrile
SMILESN#CCc1cc2ccccc2s1
InChIInChI=1S/C10H7NS/c11-6-5-9-7-8-3-1-2-4-10(8)12-9/h1-4,7H,5H2
InChIKeySPJJYCYYBXUZCP-UHFFFAOYSA-N
MW173.24 g/mol
LogP2.97
Rot. Bonds1

About 2-(1-benzothiophen-2-yl)acetonitrile

2-(1-benzothiophen-2-yl)acetonitrile (PubChem CID 12631923) has the molecular formula C10H7NS and a molecular weight of 173.24 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)acetonitrile
PubChem CID12631923
Molecular FormulaC10H7NS
Molecular Weight173.24 g/mol
Exact Mass173.03
IUPAC Name2-(1-benzothiophen-2-yl)acetonitrile
SMILESN#CCc1cc2ccccc2s1
InChIInChI=1S/C10H7NS/c11-6-5-9-7-8-3-1-2-4-10(8)12-9/h1-4,7H,5H2
InChIKeySPJJYCYYBXUZCP-UHFFFAOYSA-N
XLogP2.97
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)acetonitrile?
The IUPAC name of 2-(1-benzothiophen-2-yl)acetonitrile (CID 12631923) is 2-(1-benzothiophen-2-yl)acetonitrile.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)acetonitrile?
The canonical SMILES for 2-(1-benzothiophen-2-yl)acetonitrile is N#CCc1cc2ccccc2s1.
What is the InChIKey of 2-(1-benzothiophen-2-yl)acetonitrile?
The InChIKey is SPJJYCYYBXUZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NS/c11-6-5-9-7-8-3-1-2-4-10(8)12-9/h1-4,7H,5H2.
What are the key properties of 2-(1-benzothiophen-2-yl)acetonitrile?
2-(1-benzothiophen-2-yl)acetonitrile has a molecular weight of 173.24 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)acetonitrile is sourced from PubChem (CID 12631923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).